hypoglaucin A   

GtoPdb Ligand ID: 842

Synonyms: (-)-hypoglaucine A
Comment: Extracted from Trillium erectum L. (roots).

Beware that the name hypoglaucin A is often confused with hypoglycin(e) which is an entirely different compound.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 15
Hydrogen bond donors 8
Rotatable bonds 7
Topological polar surface area 226.45
Molecular weight 866.5
XLogP 3.87
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3(O4)CCC(CO3)C)C)C2)C)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1CC(C)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1C[C@H](C)[C@H]([C@H]([C@H]1O)O)O
InChI InChI=1S/C46H74O15/c1-20-9-14-46(55-19-20)22(3)32-29(61-46)17-28-26-8-7-24-16-25(10-12-44(24,5)27(26)11-13-45(28,32)6)57-43-41(58-30-15-21(2)33(48)37(52)35(30)50)40(36(51)31(18-47)59-43)60-42-39(54)38(53)34(49)23(4)56-42/h7,20-23,25-43,47-54H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41+,42-,43+,44-,45-,46+/m0/s1
InChI Key SRFKCMVQTOGLCC-NSNPDTTGSA-N
Classification
Compound class Natural product or derivative
Synonyms
(-)-hypoglaucine A
Comments
Extracted from Trillium erectum L. (roots).

Beware that the name hypoglaucin A is often confused with hypoglycin(e) which is an entirely different compound.
Database Links
CAS Registry No. 93528-39-3 (source: SciFinder)
GtoPdb PubChem SID 135652692
PubChem CID 71446540
Search Google for chemical match using the InChIKey SRFKCMVQTOGLCC-NSNPDTTGSA-N
Search Google for chemicals with the same backbone SRFKCMVQTOGLCC
Search UniChem for chemical match using the InChIKey SRFKCMVQTOGLCC-NSNPDTTGSA-N
Search UniChem for chemicals with the same backbone SRFKCMVQTOGLCC